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Chemistry Computational Surface Science Group

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No. of Publications: 70

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Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters

Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters

Oscar Douglas-Gallardo, Connor L. Box, Reinhard J. Maurer, Nanoscale 13, 11058-11068 (2021)

"The optical and catalytic properties of magnesium nanoclusters are characterized in the context of plasmonic catalysis. Our Time-Dependent DFTB and DFT simulations show that plasmonic enhancement of hydrogen dissociation and evolution on magnesium nanoclusters is viable."
Mon 14 Jun 2021, 20:49 | Tags: dissociative chemisorption, Density Functional Tight-Binding, semi-empirical methods, plasmonic catalysis, magnesium, electronic friction, hot electron chemistry, FHIaims, metal nanoparticles

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